benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine;ethane;methane

C54H72Cl2N14O2 — CID 158483832

IUPACbenzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine;ethane;methane
SMILESC.C.CC.Clc1cnc(N[C@@H]2CCC[C@H](N3CCNCC3)C2)nc1-c1cnc2ccccn12.O=C(OCc1ccccc1)N1CCN([C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)C2)CC1
InChIInChI=1S/C29H32ClN7O2.C21H26ClN7.C2H6.2CH4/c30-24-18-32-28(34-27(24)25-19-31-26-11-4-5-12-37(25)26)33-22-9-6-10-23(17-22)35-13-15-36(16-14-35)29(38)39-20-21-7-2-1-3-8-21;22-17-13-25-21(27-20(17)18-14-24-19-6-1-2-9-29(18)19)26-15-4-3-5-16(12-15)28-10-7-23-8-11-28;1-2;;/h1-5,7-8,11-12,18-19,22-23H,6,9-10,13-17,20H2,(H,32,33,34);1-2,6,9,13-16,23H,3-5,7-8,10-12H2,(H,25,26,27);1-2H3;2*1H4/t22-,23+;15-,16+;;;/m11.../s1
InChIKeyHHVPKAXXYQLJBK-JLECTPSNSA-N
MW1020.17 g/mol
LogP10.49
Rot. Bonds10

About benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine;ethane;methane

benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine;ethane;methane (PubChem CID 158483832) has the molecular formula C54H72Cl2N14O2 and a molecular weight of 1020.17 g/mol. Its IUPAC name is benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine;ethane;methane.

Molecular Properties

Compound Namebenzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine;ethane;methane
PubChem CID158483832
Molecular FormulaC54H72Cl2N14O2
Molecular Weight1020.17 g/mol
Exact Mass1018.53
IUPAC Namebenzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine;ethane;methane
SMILESC.C.CC.Clc1cnc(N[C@@H]2CCC[C@H](N3CCNCC3)C2)nc1-c1cnc2ccccn12.O=C(OCc1ccccc1)N1CCN([C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)C2)CC1
InChIInChI=1S/C29H32ClN7O2.C21H26ClN7.C2H6.2CH4/c30-24-18-32-28(34-27(24)25-19-31-26-11-4-5-12-37(25)26)33-22-9-6-10-23(17-22)35-13-15-36(16-14-35)29(38)39-20-21-7-2-1-3-8-21;22-17-13-25-21(27-20(17)18-14-24-19-6-1-2-9-29(18)19)26-15-4-3-5-16(12-15)28-10-7-23-8-11-28;1-2;;/h1-5,7-8,11-12,18-19,22-23H,6,9-10,13-17,20H2,(H,32,33,34);1-2,6,9,13-16,23H,3-5,7-8,10-12H2,(H,25,26,27);1-2H3;2*1H4/t22-,23+;15-,16+;;;/m11.../s1
InChIKeyHHVPKAXXYQLJBK-JLECTPSNSA-N
XLogP10.49
TPSA158.27 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.17
LogP ≤ 510.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine;ethane;methane with MolForge

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Launch Full Analysis

Related Compounds

benzyl 4-piperidin-4-ylpiperazine-1-carboxylate
CID 57470863
benzyl 4-[[(1R,3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate
CID 129279085
5-chloro-4-(5-methyl-1H-indol-3-yl)-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine
CID 129292950
2-[(3S)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyrrolidin-3-yl]prop-2-enamide
CID 140794504
1-[4-[(1S,3R)-3-[[5-chloro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]prop-2-en-1-one
CID 135255749
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
benzyl (3R,5R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]piperidine-1-carboxylate;N-[(1S,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 162139049
(E)-1-[(2R)-4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methylpiperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 135255404
N-[(3S)-1-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidin-3-yl]prop-2-enamide
CID 135255743
benzyl 4-(piperidin-4-ylamino)piperidine-1-carboxylate
CID 170993979
tert-butyl 4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate
CID 123890157
tert-butyl 4-[[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate
CID 129292911

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine;ethane;methane?
The IUPAC name of benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine;ethane;methane (CID 158483832) is benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine;ethane;methane.
What is the SMILES notation for benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine;ethane;methane?
The canonical SMILES for benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine;ethane;methane is C.C.CC.Clc1cnc(N[C@@H]2CCC[C@H](N3CCNCC3)C2)nc1-c1cnc2ccccn12.O=C(OCc1ccccc1)N1CCN([C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)C2)CC1.
What is the InChIKey of benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine;ethane;methane?
The InChIKey is HHVPKAXXYQLJBK-JLECTPSNSA-N. The full InChI is InChI=1S/C29H32ClN7O2.C21H26ClN7.C2H6.2CH4/c30-24-18-32-28(34-27(24)25-19-31-26-11-4-5-12-37(25)26)33-22-9-6-10-23(17-22)35-13-15-36(16-14-35)29(38)39-20-21-7-2-1-3-8-21;22-17-13-25-21(27-20(17)18-14-24-19-6-1-2-9-29(18)19)26-15-4-3-5-16(12-15)28-10-7-23-8-11-28;1-2;;/h1-5,7-8,11-12,18-19,22-23H,6,9-10,13-17,20H2,(H,32,33,34);1-2,6,9,13-16,23H,3-5,7-8,10-12H2,(H,25,26,27);1-2H3;2*1H4/t22-,23+;15-,16+;;;/m11.../s1.
What are the key properties of benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine;ethane;methane?
benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine;ethane;methane has a molecular weight of 1020.17 g/mol, XLogP of 10.49, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine;ethane;methane is sourced from PubChem (CID 158483832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).